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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:10:15 UTC

Update Date

2021-09-26 23:10:24 UTC

HMDB ID

HMDB0255521

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Neoeriocitrin

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). Neoeriocitrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Neoeriocitrin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241215222D          

 42 46  0  0  0  0            999 V2000
    1.7859    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3574    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6430   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9294   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2 14  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
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 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0255521
     RDKit          3D
Neoeriocitrin
 74 78  0  0  0  0  0  0  0  0999 V2000
   -5.7674    0.7194    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630   -0.7390    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4136    0.9745   -1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    0.5473   -0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    0.3551   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    0.5890   -2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
M  END

  Mrv0541 02241215222D          

 42 46  0  0  0  0            999 V2000
    1.7859    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5009    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 29 30  1  0  0  0  0
 29 42  1  0  0  0  0
 30 31  1  0  0  0  0
 30 39  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255521

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3

> <INCHI_KEY>
OBKKEZLIABHSGY-UHFFFAOYSA-N

> <FORMULA>
C27H32O15

> <MOLECULAR_WEIGHT>
596.534

> <EXACT_MASS>
596.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.48226258717695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.4604510436666664

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.928027730792882

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119827453048524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
136.2847

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255521
     RDKit          3D
Neoeriocitrin
 74 78  0  0  0  0  0  0  0  0999 V2000
   -5.7674    0.7194    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630   -0.7390    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841   -1.2752    0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -0.7740    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    0.2749   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    0.0195   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.9745   -1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    0.5473   -0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    0.3551   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    0.5890   -2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.3846   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.6322   -3.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.0563   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.2998   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -0.0941   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.7495    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -0.3874    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   -1.0094    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -0.2508    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -0.8145    2.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -2.1500    3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148   -2.7637    4.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -2.9391    2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993   -4.2891    2.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339   -2.3483    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.8465   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.2654   -1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    0.0614   -3.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    2.1746   -1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    2.7602   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    3.8671   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    4.5251   -2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    1.8751   -2.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    1.9286   -2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909    0.4352   -2.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    0.3505   -4.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -0.6251    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.6363    2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -1.6160    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -2.8548    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528   -1.0816    2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612   -2.1457    3.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    1.1662    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.2738    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205    0.8854    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4795   -1.2653    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -1.6225   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -1.0172   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    1.1755   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    0.9413   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    0.9574   -4.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.2846    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885    0.7086    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    0.8194    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453   -0.2193    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237   -2.2165    4.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -4.7043    3.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957   -2.9779    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -1.9558   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.4842   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    3.2690   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    3.3671   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    4.5390   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882    5.1232   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    2.3301   -3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    1.1203   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -0.1648   -3.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    0.8813   -4.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.9014    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.5918    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -1.7281    3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -3.4181    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579   -0.2203    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502   -2.0045    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 15  9  1  0
 25 18  1  0
 27 13  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
 10 50  1  0
 12 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.334   5.005   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.334   3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.669   2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.669   1.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.334   0.385   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.002  -1.925   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.670  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.335  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.000  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.000   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.335   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.670   0.385   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.002   1.155   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.002   2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.002   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.667   1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.667   2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.667   3.465   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.667   5.005   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.999   0.385   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.334   1.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.334   2.695   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.668   3.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.668   5.005   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.000   5.775   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.668  -4.235   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.000  -3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.335  -4.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.667  -3.465   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.002  -4.235   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.335   3.465   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.000   2.695   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.000   1.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.668   0.385   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.668  -1.155   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.000  -1.925   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.335  -1.155   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.667  -1.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.002  -1.155   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.335   0.385   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.335  -5.775   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4   15                                                       
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15   19                                                  
CONECT   15    5   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29   37                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   24   32   34                                                  
CONECT   34   33   35   41                                                  
CONECT   35   22   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   28   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   30   38   40                                                  
CONECT   40   39                                                            
CONECT   41   34                                                            
CONECT   42   29                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0255521
HETATM    1  C1  UNL     1      -5.767   0.719   1.331  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.463  -0.739   1.434  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.784  -1.275   0.373  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.528  -0.774   0.234  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.370   0.275  -0.646  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.630   0.019  -1.754  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.414   0.975  -1.712  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.446   0.547  -0.855  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.872   0.355  -1.142  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.381   0.589  -2.381  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.722   0.385  -2.641  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.216   0.632  -3.918  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.590  -0.056  -1.681  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.098  -0.300  -0.421  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.768  -0.094  -0.172  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.987  -0.749   0.554  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.347  -0.387   0.408  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.216  -1.009   1.407  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.171  -0.251   2.046  1.00  0.00           C  
HETATM   20  C15 UNL     1       8.003  -0.814   2.991  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.900  -2.150   3.320  1.00  0.00           C  
HETATM   22  O6  UNL     1       8.715  -2.764   4.264  1.00  0.00           O  
HETATM   23  C17 UNL     1       6.948  -2.939   2.693  1.00  0.00           C  
HETATM   24  O7  UNL     1       6.799  -4.289   2.984  1.00  0.00           O  
HETATM   25  C18 UNL     1       6.134  -2.348   1.757  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.871  -0.846  -0.958  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.008  -0.265  -1.985  1.00  0.00           C  
HETATM   28  O8  UNL     1       5.430   0.061  -3.114  1.00  0.00           O  
HETATM   29  O9  UNL     1      -1.971   2.175  -1.242  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.796   2.760  -2.173  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.566   3.867  -1.437  1.00  0.00           C  
HETATM   32  O10 UNL     1      -4.434   4.525  -2.292  1.00  0.00           O  
HETATM   33  C23 UNL     1      -3.801   1.875  -2.816  1.00  0.00           C  
HETATM   34  O11 UNL     1      -4.992   1.929  -2.054  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.391   0.435  -2.980  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.575   0.351  -4.125  1.00  0.00           O  
HETATM   37  C25 UNL     1      -2.836  -0.625   1.536  1.00  0.00           C  
HETATM   38  O13 UNL     1      -2.992   0.636   2.137  1.00  0.00           O  
HETATM   39  C26 UNL     1      -3.443  -1.616   2.512  1.00  0.00           C  
HETATM   40  O14 UNL     1      -3.487  -2.855   1.885  1.00  0.00           O  
HETATM   41  C27 UNL     1      -4.853  -1.082   2.774  1.00  0.00           C  
HETATM   42  O15 UNL     1      -5.561  -2.146   3.318  1.00  0.00           O  
HETATM   43  H1  UNL     1      -5.128   1.166   0.550  1.00  0.00           H  
HETATM   44  H2  UNL     1      -5.650   1.274   2.287  1.00  0.00           H  
HETATM   45  H3  UNL     1      -6.820   0.885   0.946  1.00  0.00           H  
HETATM   46  H4  UNL     1      -6.480  -1.265   1.419  1.00  0.00           H  
HETATM   47  H5  UNL     1      -2.946  -1.622  -0.296  1.00  0.00           H  
HETATM   48  H6  UNL     1      -2.240  -1.017  -1.824  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.084   1.176  -2.744  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.769   0.941  -3.207  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.582   0.957  -4.630  1.00  0.00           H  
HETATM   52  H10 UNL     1       1.365  -0.285   0.829  1.00  0.00           H  
HETATM   53  H11 UNL     1       5.488   0.709   0.434  1.00  0.00           H  
HETATM   54  H12 UNL     1       7.305   0.819   1.831  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.745  -0.219   3.486  1.00  0.00           H  
HETATM   56  H14 UNL     1       9.424  -2.217   4.743  1.00  0.00           H  
HETATM   57  H15 UNL     1       7.422  -4.704   3.689  1.00  0.00           H  
HETATM   58  H16 UNL     1       5.396  -2.978   1.276  1.00  0.00           H  
HETATM   59  H17 UNL     1       5.873  -1.956  -0.973  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.925  -0.484  -1.008  1.00  0.00           H  
HETATM   61  H19 UNL     1      -2.212   3.269  -2.971  1.00  0.00           H  
HETATM   62  H20 UNL     1      -4.172   3.367  -0.669  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.852   4.539  -0.938  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.888   5.123  -2.863  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.074   2.330  -3.802  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.530   1.120  -2.205  1.00  0.00           H  
HETATM   67  H25 UNL     1      -4.310  -0.165  -3.139  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.029   0.881  -4.823  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.753  -0.901   1.497  1.00  0.00           H  
HETATM   70  H28 UNL     1      -2.898   0.592   3.109  1.00  0.00           H  
HETATM   71  H29 UNL     1      -2.880  -1.728   3.435  1.00  0.00           H  
HETATM   72  H30 UNL     1      -4.114  -3.418   2.426  1.00  0.00           H  
HETATM   73  H31 UNL     1      -4.758  -0.220   3.438  1.00  0.00           H  
HETATM   74  H32 UNL     1      -6.550  -2.005   3.235  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7   35   48
CONECT    7    8   29   49
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   50
CONECT   11   12   13   13
CONECT   12   51
CONECT   13   14   27
CONECT   14   15   15   16
CONECT   15   52
CONECT   16   17
CONECT   17   18   26   53
CONECT   18   19   19   25
CONECT   19   20   54
CONECT   20   21   21   55
CONECT   21   22   23
CONECT   22   56
CONECT   23   24   25   25
CONECT   24   57
CONECT   25   58
CONECT   26   27   59   60
CONECT   27   28   28
CONECT   29   30
CONECT   30   31   33   61
CONECT   31   32   62   63
CONECT   32   64
CONECT   33   34   35   65
CONECT   34   66
CONECT   35   36   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   41   71
CONECT   40   72
CONECT   41   42   73
CONECT   42   74
END

HMDB0255521
     RDKit          3D
Neoeriocitrin
 74 78  0  0  0  0  0  0  0  0999 V2000
   -5.7674    0.7194    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630   -0.7390    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841   -1.2752    0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -0.7740    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    0.2749   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    0.0195   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.9745   -1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    0.5473   -0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    0.3551   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    0.5890   -2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.3846   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.6322   -3.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.0563   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.2998   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -0.0941   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.7495    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -0.3874    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   -1.0094    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -0.2508    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026   -0.8145    2.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004   -2.1500    3.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148   -2.7637    4.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -2.9391    2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993   -4.2891    2.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339   -2.3483    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.8465   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.2654   -1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    0.0614   -3.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    2.1746   -1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    2.7602   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    3.8671   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    4.5251   -2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    1.8751   -2.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    1.9286   -2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909    0.4352   -2.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    0.3505   -4.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -0.6251    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.6363    2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -1.6160    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -2.8548    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528   -1.0816    2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612   -2.1457    3.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1280    1.1662    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.2738    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205    0.8854    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4795   -1.2653    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -1.6225   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -1.0172   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    1.1755   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    0.9413   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    0.9574   -4.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.2846    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885    0.7086    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    0.8194    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453   -0.2193    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237   -2.2165    4.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -4.7043    3.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957   -2.9779    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -1.9558   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.4842   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    3.2690   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    3.3671   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    4.5390   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882    5.1232   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    2.3301   -3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    1.1203   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -0.1648   -3.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    0.8813   -4.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.9014    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.5918    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -1.7281    3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -3.4181    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579   -0.2203    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502   -2.0045    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 15  9  1  0
 25 18  1  0
 27 13  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  0
  6 48  1  0
  7 49  1  0
 10 50  1  0
 12 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₅

Average Molecular Weight

596.534

Monoisotopic Molecular Weight

596.174120354

IUPAC Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3

InChI Key

OBKKEZLIABHSGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Catechol
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (FooDB: )

Food

Fruit

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.36	ALOGPS
logP	-0.46	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.28 m³·mol⁻¹	ChemAxon
Polarizability	58.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	229.27	30932474
DeepCCS	[M-H]-	227.104	30932474
DeepCCS	[M-2H]-	260.343	30932474
DeepCCS	[M+Na]+	235.126	30932474
AllCCS	[M+H]+	228.2	32859911
AllCCS	[M+H-H2O]+	227.2	32859911
AllCCS	[M+NH4]+	229.1	32859911
AllCCS	[M+Na]+	229.4	32859911
AllCCS	[M-H]-	217.3	32859911
AllCCS	[M+Na-2H]-	219.2	32859911
AllCCS	[M+HCOO]-	221.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoeriocitrin	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O	5298.9	Standard polar	33892256
Neoeriocitrin	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O	5064.0	Standard non polar	33892256
Neoeriocitrin	CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O	5322.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoeriocitrin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0002-0400390000-116365cc0857592d05ad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0udi-0920100000-1f617166d9134ca667a1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0udr-0920200000-e3cd0f374253ccc10288	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0002-0000090000-15989b9e72d1213b9341	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-000i-0393510000-d6601ab2890971a2deeb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0002-0000090000-b8609dc562b8b390f1f4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-000i-0393510000-e47d22f54596072bbe6f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Negative-QTOF	splash10-0002-0410290000-45aa1c1006b7d576a757	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0udr-0920100000-f2444c439be523826fd3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0002-0410390000-668a2a24db8433660dac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0udr-0900000000-4aa201c4db5d7098285f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0udr-0900000000-c2b5962339d04d063178	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0f79-0900000000-0f5b1dd15978f16f264e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neoeriocitrin 6V, Positive-QTOF	splash10-0002-0000090000-7bfc6c17e54578e01290	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoeriocitrin 10V, Positive-QTOF	splash10-001a-0490740000-42d1f0ecd5e4d8368715	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoeriocitrin 20V, Positive-QTOF	splash10-000i-0390200000-e72da5c06b3e073a2a41	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoeriocitrin 40V, Positive-QTOF	splash10-0019-0951000000-f2b460c560ce59ccad59	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoeriocitrin 10V, Negative-QTOF	splash10-000b-4582790000-61f92e8e6489257d994f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoeriocitrin 20V, Negative-QTOF	splash10-000j-2691310000-ef4315a10275409d2901	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoeriocitrin 40V, Negative-QTOF	splash10-000i-7690000000-26a966c48726a6a8ee67	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016548

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4278576

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Neoeriocitrin (HMDB0255521)

MOL for HMDB0255521 (Neoeriocitrin)

3D MOL for HMDB0255521 (Neoeriocitrin)

3D SDF for HMDB0255521 (Neoeriocitrin)

3D-SDF for HMDB0255521 (Neoeriocitrin)

PDB for HMDB0255521 (Neoeriocitrin)

3D PDB for HMDB0255521 (Neoeriocitrin)

SMILES for HMDB0255521 (Neoeriocitrin)

INCHI for HMDB0255521 (Neoeriocitrin)

Structure for HMDB0255521 (Neoeriocitrin)

3D Structure for HMDB0255521 (Neoeriocitrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra